4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine

C10H14ClFN4 — CID 89143426

IUPAC4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C10H14ClFN4/c11-10-14-5-8(12)9(16-10)15-7-3-1-6(13)2-4-7/h5-7H,1-4,13H2,(H,14,15,16)
InChIKeyVFGJJHVCBXSMMA-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.95
Rot. Bonds2

About 4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine

4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine (PubChem CID 89143426) has the molecular formula C10H14ClFN4 and a molecular weight of 244.70 g/mol. Its IUPAC name is 4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine
PubChem CID89143426
Molecular FormulaC10H14ClFN4
Molecular Weight244.70 g/mol
Exact Mass244.09
IUPAC Name4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C10H14ClFN4/c11-10-14-5-8(12)9(16-10)15-7-3-1-6(13)2-4-7/h5-7H,1-4,13H2,(H,14,15,16)
InChIKeyVFGJJHVCBXSMMA-UHFFFAOYSA-N
XLogP1.95
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine (CID 89143426) is 4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine is NC1CCC(Nc2nc(Cl)ncc2F)CC1.
What is the InChIKey of 4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine?
The InChIKey is VFGJJHVCBXSMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClFN4/c11-10-14-5-8(12)9(16-10)15-7-3-1-6(13)2-4-7/h5-7H,1-4,13H2,(H,14,15,16).
What are the key properties of 4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine?
4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine has a molecular weight of 244.70 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 89143426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).